PC-Compounds ::= { { id { id cid 70483310 }, atoms { aid { 1, 2, 3, 4, 5, 6, 7, 8, 9, 10, 11, 12, 13, 14, 15, 16, 17, 18, 19, 20, 21, 22, 23, 24, 25, 26, 27, 28, 29, 30, 31, 32, 33, 34, 35, 36, 37, 38, 39, 40, 41, 42, 43, 44, 45, 46, 47, 48, 49, 50, 51, 52, 53, 54, 55, 56, 57, 58, 59, 60, 61, 62, 63, 64 }, element { s, o, o, n, n, n, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h } }, bonds { aid1 { 1, 1, 2, 3, 4, 4, 4, 5, 5, 5, 6, 6, 6, 7, 7, 7, 8, 8, 8, 9, 9, 10, 10, 11, 11, 11, 12, 12, 12, 13, 13, 13, 14, 14, 15, 15, 15, 16, 16, 17, 17, 18, 19, 19, 20, 20, 21, 22, 22, 23, 23, 24, 24, 25, 26, 26, 27, 28, 29, 29, 30, 30, 30, 31, 31, 31 }, aid2 { 29, 31, 18, 28, 7, 8, 11, 9, 10, 14, 25, 28, 57, 9, 32, 33, 10, 34, 35, 36, 37, 38, 39, 12, 40, 41, 13, 42, 43, 15, 44, 45, 16, 17, 18, 46, 47, 19, 48, 20, 49, 22, 21, 50, 21, 51, 52, 23, 24, 25, 53, 26, 54, 27, 27, 55, 56, 29, 30, 58, 59, 60, 61, 62, 63, 64 }, order { single, single, double, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, single, single, single, double, single, single, double, single, single, single, single, double, single, single, single, double, single, double, single, single, single, single, single, single, single, single, single, single, single, single } }, stereo { tetrahedral { center 29, above 1, top 28, bottom 30, below 58, parity any, type tetrahedral } }, coords { { type { threed, computed, units-angstroms }, aid { 1, 2, 3, 4, 5, 6, 7, 8, 9, 10, 11, 12, 13, 14, 15, 16, 17, 18, 19, 20, 21, 22, 23, 24, 25, 26, 27, 28, 29, 30, 31, 32, 33, 34, 35, 36, 37, 38, 39, 40, 41, 42, 43, 44, 45, 46, 47, 48, 49, 50, 51, 52, 53, 54, 55, 56, 57, 58, 59, 60, 61, 62, 63, 64 }, conformers { { x { { -88334, 10, -4 }, { -12244, 10, -4 }, { -78575, 10, -4 }, { 38744, 10, -4 }, { 60408, 10, -4 }, { -60049, 10, -4 }, { 48748, 10, -4 }, { 45063, 10, -4 }, { 55063, 10, -4 }, { 51244, 10, -4 }, { 32404, 10, -4 }, { 18884, 10, -4 }, { 8871, 10, -4 }, { 70152, 10, -4 }, { -443, 10, -3 }, { 79566, 10, -4 }, { 70442, 10, -4 }, { -14704, 10, -4 }, { 89272, 10, -4 }, { 80147, 10, -4 }, { 8956, 10, -3 }, { -2818, 10, -3 }, { -37817, 10, -4 }, { -31138, 10, -4 }, { -50411, 10, -4 }, { -4373, 10, -3 }, { -53368, 10, -4 }, { -73156, 10, -4 }, { -80551, 10, -4 }, { -91232, 10, -4 }, { -9065, 10, -3 }, { 56594, 10, -4 }, { 44062, 10, -4 }, { 37727, 10, -4 }, { 52842, 10, -4 }, { 63038, 10, -4 }, { 47532, 10, -4 }, { 43355, 10, -4 }, { 56353, 10, -4 }, { 38931, 10, -4 }, { 30479, 10, -4 }, { 14692, 10, -4 }, { 20156, 10, -4 }, { 12911, 10, -4 }, { 72, 10, -2 }, { -2644, 10, -4 }, { -8465, 10, -4 }, { 79598, 10, -4 }, { 63185, 10, -4 }, { 96622, 10, -4 }, { 80357, 10, -4 }, { 97116, 10, -4 }, { -3561, 10, -3 }, { -23964, 10, -4 }, { -46025, 10, -4 }, { -62863, 10, -4 }, { -57106, 10, -4 }, { -733, 10, -2 }, { -99046, 10, -4 }, { -86738, 10, -4 }, { -96003, 10, -4 }, { -94627, 10, -4 }, { -81121, 10, -4 }, { -97792, 10, -4 } }, y { { -14548, 10, -4 }, { 2, 10, -1 }, { -1048, 10, -4 }, { 16042, 10, -4 }, { -1392, 10, -4 }, { -729, 10, -3 }, { 12498, 10, -4 }, { 16691, 10, -4 }, { -1115, 10, -4 }, { 3215, 10, -4 }, { 28804, 10, -4 }, { 30436, 10, -4 }, { 1944, 10, -3 }, { -10826, 10, -4 }, { 21401, 10, -4 }, { -7847, 10, -4 }, { -23212, 10, -4 }, { 10852, 10, -4 }, { -17256, 10, -4 }, { -32622, 10, -4 }, { -29644, 10, -4 }, { 11322, 10, -4 }, { 1793, 10, -4 }, { 21304, 10, -4 }, { 2244, 10, -4 }, { 21752, 10, -4 }, { 12224, 10, -4 }, { -8468, 10, -4 }, { -20315, 10, -4 }, { -25786, 10, -4 }, { -30649, 10, -4 }, { 20167, 10, -4 }, { 11919, 10, -4 }, { 19224, 10, -4 }, { 24445, 10, -4 }, { -2855, 10, -4 }, { -9006, 10, -4 }, { -4282, 10, -4 }, { 4406, 10, -4 }, { 37305, 10, -4 }, { 2935, 10, -3 }, { 40152, 10, -4 }, { 30837, 10, -4 }, { 9574, 10, -4 }, { 19464, 10, -4 }, { 20824, 10, -4 }, { 31267, 10, -4 }, { 1799, 10, -4 }, { -25929, 10, -4 }, { -14928, 10, -4 }, { -4228, 10, -3 }, { -3697, 10, -3 }, { -6029, 10, -4 }, { 28923, 10, -4 }, { 29527, 10, -4 }, { 13237, 10, -4 }, { -14192, 10, -4 }, { -28223, 10, -4 }, { -18401, 10, -4 }, { -28539, 10, -4 }, { -34779, 10, -4 }, { -29138, 10, -4 }, { -35939, 10, -4 }, { -3675, 10, -3 } }, z { { 15474, 10, -4 }, { 12741, 10, -4 }, { -14269, 10, -4 }, { 8091, 10, -4 }, { 1561, 10, -4 }, { -1202, 10, -4 }, { 18231, 10, -4 }, { -5146, 10, -4 }, { 15211, 10, -4 }, { -8945, 10, -4 }, { 11378, 10, -4 }, { 4413, 10, -4 }, { 8069, 10, -4 }, { -1887, 10, -4 }, { 756, 10, -4 }, { -11739, 10, -4 }, { 4522, 10, -4 }, { 4579, 10, -4 }, { -15184, 10, -4 }, { 1076, 10, -4 }, { -8777, 10, -4 }, { -1823, 10, -4 }, { 148, 10, -3 }, { -11108, 10, -4 }, { -4501, 10, -4 }, { -17092, 10, -4 }, { -13786, 10, -4 }, { -612, 10, -3 }, { 28, 10, -4 }, { -9357, 10, -4 }, { 23326, 10, -4 }, { 18765, 10, -4 }, { 28132, 10, -4 }, { -12874, 10, -4 }, { -5369, 10, -4 }, { 22542, 10, -4 }, { 16435, 10, -4 }, { -10384, 10, -4 }, { -18568, 10, -4 }, { 9006, 10, -4 }, { 22178, 10, -4 }, { 7326, 10, -4 }, { -6464, 10, -4 }, { 5504, 10, -4 }, { 18912, 10, -4 }, { -10039, 10, -4 }, { 3301, 10, -4 }, { -16749, 10, -4 }, { 12134, 10, -4 }, { -22832, 10, -4 }, { 604, 10, -3 }, { -1146, 10, -3 }, { 8708, 10, -4 }, { -13976, 10, -4 }, { -24323, 10, -4 }, { -18848, 10, -4 }, { 5674, 10, -4 }, { 2261, 10, -4 }, { -11502, 10, -4 }, { -1897, 10, -3 }, { -5338, 10, -4 }, { 334, 10, -2 }, { 24178, 10, -4 }, { 17751, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.05.21" }, value sval "04337D6E00000002" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "2.1.0", software "Szybki TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fval { 891026, 10, -4 } }, { urn { label "Feature", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2019.06.18" }, value fval { 50748, 10, -3 } }, { urn { label "Fingerprint", name "Shape", datatype stringlist, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value slist { "10258705 36 18334582390656695251", "10280341 67 11671791447048860931", "10533779 1 11242261783666327494", "10740516 88 18410299098665745683", "11386260 185 17168147879474964748", "11408170 108 18340764958146832319", "11421887 45 10954323899230848446", "11456790 92 16558752316759081075", "11578821 258 8214148465106547471", "11761917 87 18412833503680919867", "11828532 37 18409735075582241702", "12124843 1 17968099652044532406", "12522641 68 12324254849463913192", "12539765 74 12180382632346514153", "12592606 108 18413388722197342052", "13383665 225 16082195318029456381", "13530399 1 12180387021945795223", "13627175 4 18059851787635268830", "13668630 136 18411694370779676344", "13782708 43 18340197609582299933", "14359421 15 18188489069640857946", "14617042 71 10665224835192102511", "14931854 50 17968942977510087370", "14965480 1 18041572437638740819", "15131766 46 11458430171469027760", "15145347 29 18197787798643859375", "15183329 4 16877941599371174076", "15350500 55 8790882986539261516", "15510800 12 17917716760699670222", "15684393 108 18335704983432737308", "16067689 68 17988653973911184025", "16993089 31 18409443696352515543", "17134984 74 18260264123945109754", "17852330 53 14548191878907262774", "1818759 1 18413111657999167535", "19841028 212 18273493490214419714", "20105231 36 18335142021021817883", "20165401 70 18130219453750124607", "2026 5 18341330011352451102", "20721686 146 11098158652112271522", "20982279 24 18260842518332220851", "21130935 74 18057037133217434649", "21130971 5 18261121802796586435", "21585482 111 9079107882982986850", "21585482 310 18131073714809213068", "21781051 124 18040999596142150299", "22899556 105 18187920642917779922", "24771293 8 9655567513487310000", "2851757 41 18201162058095576726", "3504750 166 17918266550731559845", "3918712 181 7925621220772683582", "406291 66 18201717336714439902", "4169191 19 10881397609032060247", "4258327 124 12901547953543703969", "4330586 98 18260843588116180102", "5718773 13 18200590294852763596", "6289498 60 12967134938748000667" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fvec { { 61513, 10, -2 }, { 3731, 10, -2 }, { 392, 10, -2 }, { 17, 10, -1 }, { 1055, 10, -2 }, { 107, 10, -2 }, { 36, 10, -2 }, { 4503, 10, -2 }, { -398, 10, -2 }, { -179, 10, -2 }, { 48, 10, -2 }, { 141, 10, -2 }, { 2, 10, -1 }, { 52, 10, -1 } } }, { urn { label "Shape", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2019.06.18" }, value fval { 1261392, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fval { 3556, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2012.05.21" }, value fval { 14, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.05.21" }, value ivec { 2, 10, 59, 58, 27, 25, 29, 78, 20, 42, 30, 3, 18, 68, 86, 38, 34, 79, 57, 8, 54, 12, 32, 81, 4, 37, 35, 6, 67, 15, 85, 62, 11, 33, 90, 1, 75, 71, 43, 89, 94, 24, 13, 31, 69, 22, 93, 5, 9, 49, 45, 51, 61, 60, 76, 14, 56, 74, 21, 83, 64, 40, 92, 7, 48, 88, 70, 50, 55, 16, 65, 84, 47, 72, 26, 44, 19, 52, 77, 91, 53, 41, 66, 73, 82, 63, 39, 36, 17, 23, 28, 87, 46, 80 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2019.06.18" }, value slist { "38", "1 -0.46", "10 0.37", "11 0.27", "14 0.1", "15 0.06", "16 -0.15", "17 -0.15", "18 0.42", "19 -0.15", "2 -0.57", "20 -0.15", "21 -0.15", "22 0.09", "23 -0.15", "24 -0.15", "25 0.12", "26 -0.15", "27 -0.15", "28 0.57", "29 0.29", "3 -0.57", "31 0.23", "4 -0.81", "48 0.15", "49 0.15", "5 -0.84", "50 0.15", "51 0.15", "52 0.15", "53 0.15", "54 0.15", "55 0.15", "56 0.15", "57 0.37", "6 -0.55", "7 0.27", "8 0.27", "9 0.37" } }, { urn { label "Count", name "Effective Rotor", datatype double, version "2.3.0", software "OEChem", source "ncbi.nlm.nih.gov", release "2019.06.18" }, value fval { 122, 10, -1 } }, { urn { label "Features", name "Pharmacophore", datatype stringlist, parameters "ImplicitMillsDean merged", version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value slist { "10", "1 2 acceptor", "1 3 acceptor", "1 30 hydrophobe", "1 31 hydrophobe", "1 4 cation", "1 5 cation", "1 6 donor", "6 14 16 17 19 20 21 rings", "6 22 23 24 25 26 27 rings", "6 4 5 7 8 9 10 rings" } } }, count { heavy-atom 31, atom-chiral 1, atom-chiral-def 0, atom-chiral-undef 1, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 6 } } }